4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide

C21H22N2O5S2 — CID 35583674

About 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide

4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide (PubChem CID 35583674) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide
• PubChem CID: 35583674
• Molecular Formula: C21H22N2O5S2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.10
• IUPAC Name: 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide
• SMILES: CN(C[C@H](O)c1ccc(O)cc1)C(=O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S
• InChI: InChI=1S/C21H22N2O5S2/c1-22(13-17(25)14-6-8-15(24)9-7-14)19(26)5-2-10-23-20(27)18(30-21(23)29)12-16-4-3-11-28-16/h3-4,6-9,11-12,17,24-25H,2,5,10,13H2,1H3/b18-12+/t17-/m0/s1
• InChIKey: BGMMUFIIMTWGHD-BOFQVRIASA-N
• XLogP: 3.16
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide?

The IUPAC name of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide (CID 35583674) is 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide.

What is the SMILES notation for 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide?

The canonical SMILES for 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide is CN(C[C@H](O)c1ccc(O)cc1)C(=O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S.

What is the InChIKey of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide?

The InChIKey is BGMMUFIIMTWGHD-BOFQVRIASA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-22(13-17(25)14-6-8-15(24)9-7-14)19(26)5-2-10-23-20(27)18(30-21(23)29)12-16-4-3-11-28-16/h3-4,6-9,11-12,17,24-25H,2,5,10,13H2,1H3/b18-12+/t17-/m0/s1.

What are the key properties of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide?

4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide has a molecular weight of 446.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide is sourced from PubChem (CID 35583674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).